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Substance Name: Isoamyl salicylate
RN: 87-20-7
UNII: M25E4ZMR0N
InChIKey: PMGCQNGBLMMXEW-UHFFFAOYSA-N

Classification Code

  • Reproductive Effect

Molecular Formula

  • C12-H16-O3

Molecular Weight

  • 208.2554
 
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Names and Synonyms

Name of Substance

  • Isoamyl salicylate

Synonyms

  • 3-Methylbutyl 2-hydroxybenzoate
  • 3-Methylbutyl o-hydroxybenzoate
  • 3-Methylbutyl salicylate
  • 4-10-00-00153 (Beilstein Handbook Reference)
  • AI3-00378
  • Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
  • BRN 2580465
  • EINECS 201-730-4
  • FEMA No. 2084
  • Isoamyl o-hydroxybenzoate
  • Isoamyl salicylate
  • Isoamyl salicylate (natural)
  • Isoamylester kyseliny salicylove
  • Isoamylester kyseliny salicylove [Czech]
  • Isopentyl o-hydroxybenzoate
  • Isopentyl salicylate
  • Isopentyl-2-hydroxyphenyl methanoate
  • NSC 7952
  • Salicylic acid, isopentyl ester
  • UNII-M25E4ZMR0N

Systematic Names

  • 2-Hydroxybenzoic acid, 3-methylbutyl ester
  • Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
  • Isopentyl salicylate
  • Salicylic acid, isopentyl ester

Superlist Name

  • Isoamyl salicylate

Registry Numbers

CAS Registry Number

  • 87-20-7

FDA UNII

  • M25E4ZMR0N

Other Registry Number

  • 34377-38-3

System Generated Number

  • 0000087207

Structure Descriptors

InChI

1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

InChIKey

PMGCQNGBLMMXEW-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)c1ccccc1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2480mg/kg (2480mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.
rat LD50 oral 3300mg/kg (3300mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 278 deg C   EXP
log P (octanol-water) 4.490 (none)   EST
Water Solubility 145 mg/L 25 EXP
Atmospheric OH Rate Constant 1.69E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.